7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C15H23BrN2O3S — CID 10548473

IUPAC7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)(C)OCC1CNc2ccc(Br)cc2CN1S(C)(=O)=O
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-10-13-8-17-14-6-5-12(16)7-11(14)9-18(13)22(4,19)20/h5-7,13,17H,8-10H2,1-4H3
InChIKeyMKSJBROXJWRPQA-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.82
Rot. Bonds3

About 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 10548473) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID10548473
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Name7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)(C)OCC1CNc2ccc(Br)cc2CN1S(C)(=O)=O
InChIInChI=1S/C15H23BrN2O3S/c1-15(2,3)21-10-13-8-17-14-6-5-12(16)7-11(14)9-18(13)22(4,19)20/h5-7,13,17H,8-10H2,1-4H3
InChIKeyMKSJBROXJWRPQA-UHFFFAOYSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 10548473) is 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is CC(C)(C)OCC1CNc2ccc(Br)cc2CN1S(C)(=O)=O.
What is the InChIKey of 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is MKSJBROXJWRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-15(2,3)21-10-13-8-17-14-6-5-12(16)7-11(14)9-18(13)22(4,19)20/h5-7,13,17H,8-10H2,1-4H3.
What are the key properties of 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 391.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(2-methylpropan-2-yl)oxymethyl]-4-methylsulfonyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 10548473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).